HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 9.397 | 13.149 | 12.394 | 90.00 | 109.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.521 | 12.938 | 12.567 | 90.00 | 111.98 | 90.00 | -1036.271 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 9.278 | 12.765 | 12.302 | 90.00 | 109.42 | 90.00 | -126251.009 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 9.408 | 13.172 | 12.413 | 90.00 | 109.63 | 90.00 | -1031.562 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 9.532 | 12.926 | 12.565 | 90.00 | 112.00 | 90.00 | -1036.280 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.407 | 12.769 | 12.153 | 90.00 | 108.78 | 90.00 | -126250.920 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 9.483 | 13.245 | 12.294 | 90.00 | 109.05 | 90.00 | -1031.497 eV | 0.47% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.